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ANALYTICONDISCOVERY-ZINC03840462

 MMsINC code: MMs00027260
Type: Neutral
Formula: C19H17BrN4O3
SMILES:   Brc1cc2c(NC(=O)C3N(CCC(NC(=O)c4cccnc4)C3)C2=O)cc1
InChI:   InChI=1/C19H17BrN4O3/c20-12-3-4-15-14(8-12)19(27)24-7-5-13(9-16(24)18(26)23-15)22-17(25)11-2-1-6-21-10-11/h1-4,6,8,10,13,16H,5,7,9H2,(H,22,25)(H,23,26)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.274 g/mol  logS: -4.10105  SlogP: 2.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572055  Sterimol/B1: 3.18642  Sterimol/B2: 3.88743  Sterimol/B3: 4.49465
  Sterimol/B4: 4.57342  Sterimol/L: 19.6186 
 
 Surface and Volume Properties
  Accessible surface: 618.121  Positive charged surface: 344.448  Negative charged surface: 273.672  Volume: 347.625
  Hydrophobic surface: 481.181  Hydrophilic surface: 136.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.